Task 38643574

Name	shp2_A20_A03_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4075_5
Workunit	31589686
Created	7 May 2026, 15:46:20 UTC
Sent	7 May 2026, 15:46:24 UTC
Report deadline	12 May 2026, 15:46:24 UTC
Received	7 May 2026, 16:00:01 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	632103
Run time	12 min 20 sec
CPU time	11 min 38 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	22,331.28 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	728.70 MB
Peak swap size	10.03 GB
Peak disk usage	2.81 GB

Stderr output

<core_client_version>8.0.2</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 17:47:20 (4700): wrapper (7.9.26016): starting 17:47:20 (4700): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A20_A03_0.pdb QB_A20_A03_0.xml QB_A20_A03.inpcrd QB_A20_A03_input.yaml QB_A20_A03.pdb QB_A20_A03.prmtop QB_A20_A03_sys.xml run.bat run.sh 17:47:22 (4700): Library/usr/bin/tar.exe exited; CPU time 0.000000 17:47:22 (4700): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat) WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\1\Scripts' which is not on PATH. Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location. WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\1\Scripts' which is not on PATH. Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location. Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead. Detected memory leaks! Dumping objects -> ..\api\boinc_api.cpp(309) : {3835251} normal block at 0x00000252E3E87500, 8 bytes long. Data: < R > 00 00 8B E5 52 02 00 00 ..\lib\diagnostics_win.cpp(417) : {3833978} normal block at 0x00000252E5B7F370, 1080 bytes long. Data: < 2 > AC 32 00 00 CD CD CD CD 10 03 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {321} normal block at 0x00000252E3E937A0, 260 bytes long. Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 Object dump complete. </stderr_txt> ]]>